MolNFT v1 · #87466 · protein
Crystal structure of trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4- YLAMINO)PROPAN-2-yl)-4-(4-(4-CHLOROPHENYL)PIPERAZIN-1-yl)- 2-fluorobenzamide.
4C28 · Sterol 14-alpha demethylase: “Crystal structure of trypanosoma cruzi CYP51 bound to the inhibitor…”. X-ray diffraction, 3 ligands (HEM, TW5, CL), 7 pockets (best druggability 0.86). MolNFT v1 #87466 on GenesisL1: 3D structure…
- PDB
- 4C28
- Type
- protein
- Length
- 884 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sterol 14-alpha demethylase
- EC
- 1.14.13.70
- UniProt
- Q7Z1V1
- Ligands
- HEM, TW5, CL
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 443 | 52% helix, 12% strand | Q7Z1V1 |
| B | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 441 | 52% helix, 12% strand | Q7Z1V1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- TW5 · (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 949 | 0.86 | 0.87 | 74 | HEM, TW5, EDO |
| 2 | 1022 | 0.86 | 0.86 | 74 | HEM, TW5 |
| 3 | 932 | 0.83 | 0.85 | 96 | empty |
| 4 | 208 | 0.50 | 0.76 | 26 | empty |
| 5 | 219 | 0.50 | 0.75 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 509 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4C28 · Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- Q7Z1V1 · AlphaFold monomer V2.0 prediction for sterol 14-alpha demethylase (Q7Z1V1) · a predicted model of the same protein · chain B against A, TM-score 0.98
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q7Z1V1
- Elsewhere: RCSB PDB 4C28 · PDBe 4C28 · UniProt Q7Z1V1
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